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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium 2D Materials – Preparation, Properties & Applications
Presentation Title Structural Phase Transition and Pseudoelastic Behavior in Strained Monolayer Molybdenum Ditelluride (MoTe2 )
Author(s) Shoieb Ahmed Chowdhury, Aditya Dey, Hesam Askari
On-Site Speaker (Planned) Shoieb Ahmed Chowdhury
Abstract Scope Two-dimensional transition metal dichalcogenides (TMDs) are known for their excellent mechanical and opto-electronic properties, including phase switching behavior under strain. We used uniaxial loading in molecular dynamics (MD) simulations to show lattice reconfiguration from hexagonal (1H) to monoclinic phase in monolayer Molybdenum Ditelluride (MoTe2 ). We found that the extent of this change is dependent on loading orientation and the new phase is fully reversible upon unloading, resulting in pseudoelastic behavior. We analyzed the reconfigured structure using Density Functional Theory (DFT) to assess stability of the new phase and its electrical and optical properties. Calculation of cohesive energy and phonon dispersion spectrum in DFT shows that the new phase is both energetically feasible and dynamically stable. The optical properties of the monoclinic phase displayed notable change compared to initial hexagonal structure. In addition, DFT results showed that the electrical characteristics of MoTe2 undergo transition from semiconducting to metallic.
Proceedings Inclusion? Planned:
Keywords Phase Transformations, Electronic Materials, Modeling and Simulation

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Comprehensive Understanding of the Gas Sensing Properties of 2D Materials Using the Framework of Density Functional Theory
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Corrosion behaviour of atomic layers of graphene on nickel surfaces exposed to aggressive microbial environments
Czochralski process for a rational design of Copper Crystals for Microbial Corrosion Applications
Dispersing two-dimensional Ti3C2Tx MXene nanosheets in Nonpolar Organic Solvents Within Minutes
Effect of Pore Alignment in the Mechanical Properties of 2D Material 3D Foam – Polymer Composites
Effect of Temperature and Acoustic Pressure During Ultrasound Liquid Phase Processing of Graphite in Water
Elastic Response and Strain Solitons Behavior of Molybdenum Ditelluride (MoTe2) Based 2D Van der Waals Heterostructure
Enhanced Emission at Telecommunication Wavelength from Silicon-Phosphorene Hybrid Device Doped with Erbium
Ferromagnetism in Q-carbon Balls as a Function of Their Size
High fidelity multi-physics numerical modelling of ultrasonic bubble dynamics and liquid exfoliation of 2D graphite
High Throughput Computational Investigation of Two Dimensional Ferroelectric Materials for Photocatalytic Applications
Immobilization of Glycine molecules on Graphene Oxide for Enhanced Piezoelectricity
Novel approach to produce thick CNT based Bucky paper for Radar Absorption and EMI Shielding Applications
Novel Approach to Wafer Scale Integration of Graphene and h-BN Related 2-D Materials
Preparation and Electro-sorption Performance of Lotus Petiole-Based Activated Carbon
Raman and Transport Characterization of Semiconducting and Superconducting Selenide-based Transition Metal Dichalcogenides
Rapid Exfoliation of Low-defectivity Graphene in Alkali Lignin Aqueous Media
Structural Phase Transition and Pseudoelastic Behavior in Strained Monolayer Molybdenum Ditelluride (MoTe2 )
Synthesis and Characterization of Laser-Induced Graphene for Gas Sensing Applications
Synthesis and characterization of MnCo2O4 /GQDs nano-composites for super capacitor electrodes
Well-defined 3D printing of titanium carbide (Ti3C2Tx) MXene nanosheets into complex and hierarchical microarchitectures with high aspect ratio

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